4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

C30H34N4O3 — CID 146447247

IUPAC4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@H](Cc4nc[nH]c(=O)c4O)CN(C)C4CC4)cc3)cc2)C1
InChIInChI=1S/C30H34N4O3/c1-33(26-13-14-26)17-25(15-28-29(35)30(36)32-20-31-28)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)16-34-18-27(19-34)37-2/h5-12,20,25-27,35H,13-19H2,1-2H3,(H,31,32,36)/t25-/m1/s1
InChIKeyAEXUOXOHTHZXRO-RUZDIDTESA-N
MW498.63 g/mol
LogP3.13
Rot. Bonds9

About 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447247) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447247
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@H](Cc4nc[nH]c(=O)c4O)CN(C)C4CC4)cc3)cc2)C1
InChIInChI=1S/C30H34N4O3/c1-33(26-13-14-26)17-25(15-28-29(35)30(36)32-20-31-28)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)16-34-18-27(19-34)37-2/h5-12,20,25-27,35H,13-19H2,1-2H3,(H,31,32,36)/t25-/m1/s1
InChIKeyAEXUOXOHTHZXRO-RUZDIDTESA-N
XLogP3.13
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447247) is 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc([C@H](Cc4nc[nH]c(=O)c4O)CN(C)C4CC4)cc3)cc2)C1.
What is the InChIKey of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is AEXUOXOHTHZXRO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H34N4O3/c1-33(26-13-14-26)17-25(15-28-29(35)30(36)32-20-31-28)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)16-34-18-27(19-34)37-2/h5-12,20,25-27,35H,13-19H2,1-2H3,(H,31,32,36)/t25-/m1/s1.
What are the key properties of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 498.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).